CID 54695465

Nsc647430

Structural Information

Molecular Formula
C25H29NO4
SMILES
CCCCN(C)CC(C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)C(=O)C
InChI
InChI=1S/C25H29NO4/c1-4-5-15-26(3)16-20(17(2)27)22(18-11-7-6-8-12-18)23-24(28)19-13-9-10-14-21(19)30-25(23)29/h6-14,20,22,28H,4-5,15-16H2,1-3H3
InChIKey
OEHWJTHJYQHSRA-UHFFFAOYSA-N
Compound name
3-[2-[[butyl(methyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.20966 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21694 202.0
[M+Na]+ 430.19888 205.8
[M-H]- 406.20238 209.3
[M+NH4]+ 425.24348 211.3
[M+K]+ 446.17282 203.6
[M+H-H2O]+ 390.20692 192.3
[M+HCOO]- 452.20786 219.3
[M+CH3COO]- 466.22351 231.5
[M+Na-2H]- 428.18433 201.5
[M]+ 407.20911 206.3
[M]- 407.21021 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.